N-[2-(2H-1,3-benzodioxol-5-yl)ethyl]-2-(morpholin-4-yl)-2-(pyridin-3-yl)acetamide

• ChemBase ID: 328577
• Molecular Formular: C20H23N3O4
• Molecular Mass: 369.41432
• Monoisotopic Mass: 369.16885623
• SMILES: N1(C(C(=O)NCCc2cc3c(OCO3)cc2)c2cnccc2)CCOCC1
• Canonical SMILES: O=C(C(c1cccnc1)N1CCOCC1)NCCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C20H23N3O4/c24-20(22-7-5-15-3-4-17-18(12-15)27-14-26-17)19(16-2-1-6-21-13-16)23-8-10-25-11-9-23/h1-4,6,12-13,19H,5,7-11,14H2,(H,22,24)
• InChIKey: MQOHPRCBTBCSFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(2H-1,3-benzodioxol-5-yl)ethyl]-2-(morpholin-4-yl)-2-(pyridin-3-yl)acetamide
• IUPAC Traditional name: N-[2-(2H-1,3-benzodioxol-5-yl)ethyl]-2-(morpholin-4-yl)-2-(pyridin-3-yl)acetamide
• Synonyms: N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-(4-morpholinyl)-2-(3-pyridinyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.778832
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.092445
• LogD (pH = 7.4): 1.2196323
• Log P: 1.2215105
• Molar Refractivity: 99.2016 cm^3
• Polarizability: 38.926365 Å^3
• Polar Surface Area: 72.92 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.27
• LOG S: -1.68
• Polar Surface Area: 72.92 Å^2
• Rotatable Bonds: 6